Betnesol , CAS No.2367

CAS: 2367 Cat. No.: B1055139 Fórmula: C₂₂H₃₀FO₈P Peso molecular: 472.400

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C

IUPAC Name

[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] dihydrogen phosphate

InChIKey

VQODGRNSFPNSQE-UHFFFAOYSA-N

INCHI

1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)

Peso molecular

472.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 11-hydroxysteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Glycerone phosphates Monoalkyl phosphates Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic alcohols and derivatives Cyclic ketones Alkyl fluorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 9-halo-steroid - Halo-steroid - Oxosteroid - Hydroxysteroid - Delta-1,4-steroid - Glycerone phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Halohydrin - Secondary alcohol - Cyclic ketone - Fluorohydrin - Ketone - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 472.400 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 472.166 Da
• Monoisotopic Mass: 472.166 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 973.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1